CAS No.6272-74-8,lapirium chloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6272-74-8
Name:	lapirium chloride
Article Data:	2

Formula:	C₂₁H₃₅ClN₂O₃
Molecular Weight:	398.974
Synonyms:	1-[[(2-Hydroxyethyl)carbamoyl]methyl]pyridiniumchloride, laurate (6CI,7CI);Pyridinium,1-[2-oxo-2-[[2-[(1-oxododecyl)oxy]ethyl]amino]ethyl]-, chloride (9CI);Pyridinium, 1-[[(2-hydroxyethyl)carbamoyl]methyl]-, chloride, laurate (ester)(8CI);1-[2-Oxo-2-[[2-[(1-oxododecyl)oxy]ethyl]amino]ethyl]pyridinium chloride;1-[[(2-Hydroxyethyl)carbamoyl]methyl]pyridinium chloride laurate (ester);EmcolE 607L;Lapirium chloride;Lapyrium chloride;N-(Acyl colamino formylmethyl)pyridinium chloride;N-(Colaminoformylmethyl)pyridinium chloridelaurate;N-(Lauroylcolaminoformylmethyl)pyridinium chloride;N-[[N-(2-Dodecanoyloxyethyl)carbamoyl]methyl]pyridinium chloride;
EINECS:	228-464-1
Melting Point:	141-144oC
PSA:	59.28000
LogP:	0.94930

Synthetic route

: 873009-81-5
2-(2-chloroacetylamino)ethyl dodecanoate

: 110-86-1
pyridine

: 6272-74-8
1-[(2-dodecanoyloxyethylcarbamoyl)methyl]pyridinium chloride

Conditions

Conditions	Yield
at 20℃;	87%

: 112-16-3
n-dodecanoyl chloride

: 6320-16-7
2-chloro-N-2-hydroxyethylacetamide

: 6272-74-8
1-[(2-dodecanoyloxyethylcarbamoyl)methyl]pyridinium chloride

Conditions

Conditions	Yield
unter vermindertem Druck und Erwaermen des Reaktionsprodukts mit Pyridin;

: 143-07-7
lauric acid

: 6272-74-8
1-[(2-dodecanoyloxyethylcarbamoyl)methyl]pyridinium chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 95 percent / Lipozyme RM 1 M / acetone / 24 h / 20 °C / Enzymatic reaction 2: 87 percent / 20 °C View Scheme

: 106-33-2
ethyl laurate

: 6272-74-8
1-[(2-dodecanoyloxyethylcarbamoyl)methyl]pyridinium chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 75 percent / Lipozyme RM 1 M / acetone / 24 h / 20 °C / Enzymatic reaction 2: 87 percent / 20 °C View Scheme

Raw Materials

110-86-1

873009-81-5

112-16-3

143-07-7

106-33-2

6320-16-7

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Lapyrium chloride is 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate chloride. With the CAS registry number 6272-74-8, it is also named as N'-Lauroylcolaminoformylmethyl pyridinium chloride. The product's classification code is Pharmaceutic aid [surfactant], and the other registry number is 1341-07-7. In addition, its molecular formula is C₂₁H₃₅ClN₂O₃ and molecular weight is 398.9672.

The other characteristics of Lapyrium chloride can be summarized as: (1)EINECS: 228-464-1; (2)ACD/LogP: 0.86; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.86; (5)ACD/LogD (pH 7.4): 0.86; (6)ACD/BCF (pH 5.5): 2.67; (7)ACD/BCF (pH 7.4): 2.67; (8)ACD/KOC (pH 5.5): 70.34; (9)ACD/KOC (pH 7.4): 70.34; (10)#H bond acceptors: 5; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 16; (13)Polar Surface Area: 50.49 Å²; (14)Rotatable Bond Count: 16; (15)Tautomer Count: 2; (16)Exact Mass: 398.233621; (17)MonoIsotopic Mass: 398.233621; (18)Topological Polar Surface Area: 59.3; (19)Heavy Atom Count: 27; (20)Complexity: 368.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Cl-].O=C(NCCOC(=O)CCCCCCCCCCC)C[n+]1ccccc1
(2)InChI: InChI=1/C21H34N2O3.ClH/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23;/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3;1H
(3)InChIKey: HPKFFZSXDWPVLX-UHFFFAOYAC

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	18mg/kg (18mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00177,